Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | Ag | 2555 | 2532 | 2 | Ag | 2530 | |||
2 | Ag | 2134 | 2115 | 27 | Ag | 2088 | |||
3 | Ag | 1147 | 1137 | -46 | Ag | 1183 | |||
4 | Ag | 792 | 785 | -5 | Ag | 790 | |||
5 | Au | 827 | 819 | -14 | Au | 833 | |||
6 | B1g | 2633 | 2609 | 13 | B1g | 2596 | |||
7 | B1g | 903 | 895 | -20 | B1g | 915 | |||
8 | B1u | 1987 | 1969 | 39 | B1u | 1930 | |||
9 | B1u | 952 | 943 | -30 | B1u | 973 | |||
10 | B2g | 1833 | 1816 | 56 | B2g | 1760 | |||
11 | B2g | 875 | 867 | 7 | B2g | 860 | |||
12 | B2u | 2648 | 2624 | 15 | B2u | 2609 | |||
13 | B2u | 865 | 857 | -92 | B2u | 949 | |||
14 | B2u | 301 | 298 | -70 | B2u | 369 | |||
15 | B3g | 940 | 932 | -88 | B3g | 1020 | |||
16 | B3u | 2543 | 2520 | 1 | B3u | 2520 | |||
17 | B3u | 1660 | 1645 | 42 | B3u | 1603 | |||
18 | B3u | 1141 | 1130 | -42 | B3u | 1172 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.